6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

C18H13FN2OS — CID 71053552

IUPAC6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1CSc1[nH]c(=O)c(C#N)c2cc(F)ccc12
InChIInChI=1S/C18H13FN2OS/c1-11-4-2-3-5-12(11)10-23-18-14-7-6-13(19)8-15(14)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyGMKBJJQCBKTHLH-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.14
Rot. Bonds3

About 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile

6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (PubChem CID 71053552) has the molecular formula C18H13FN2OS and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
PubChem CID71053552
Molecular FormulaC18H13FN2OS
Molecular Weight324.38 g/mol
Exact Mass324.07
IUPAC Name6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile
SMILESCc1ccccc1CSc1[nH]c(=O)c(C#N)c2cc(F)ccc12
InChIInChI=1S/C18H13FN2OS/c1-11-4-2-3-5-12(11)10-23-18-14-7-6-13(19)8-15(14)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22)
InChIKeyGMKBJJQCBKTHLH-UHFFFAOYSA-N
XLogP4.14
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzylsulfanyl-2-oxo-5,6-dihydro-3H-benzo[f]isoquinoline-1-carbonitrile
CID 57392785
3-oxo-1-[(2-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398058
1-[(5-cyano-2-fluorophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398060
1-[(2-chlorophenyl)methylsulfanyl]-8-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57398062
1-[(2-cyanophenyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57398139
1-benzylsulfanyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57399717
1-[(2-chlorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57401482
1-[(2-chlorophenyl)methylsulfanyl]-6-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57401483
1-[(2-chlorophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57403227
2-Hydroxy-4-(methylthio)-5,6-dihydrobenzo(h)quinoline-3-carbonitrile
CID 342101
1-[(2-cyanophenyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 23649155
1-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 24784791

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The IUPAC name of 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile (CID 71053552) is 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The canonical SMILES for 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2cc(F)ccc12.
What is the InChIKey of 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
The InChIKey is GMKBJJQCBKTHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2OS/c1-11-4-2-3-5-12(11)10-23-18-14-7-6-13(19)8-15(14)16(9-20)17(22)21-18/h2-8H,10H2,1H3,(H,21,22).
What are the key properties of 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile?
6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile has a molecular weight of 324.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-[(2-methylphenyl)methylsulfanyl]-3-oxo-2H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 71053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).